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Work teste localisation séparation assemblage

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Yann Damour 2020-05-18 13:08:37 +02:00
parent dfb2e7899e
commit 17360e417f
1 changed files with 49 additions and 23 deletions
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72
Work.ipynb
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@ -2048,7 +2048,7 @@
"(* Localisation de Edminstion ou de Boys *)\n",
"\n",
"(* Calcul de la nouvelle matrice des coefficient après n rotation d'orbitales *)\n",
"let rec final_m_C m_C methode loc_deloc epsilon n prev_critere_D cc=\n",
"let rec localisation m_C methode loc_deloc epsilon n prev_critere_D cc=\n",
"\n",
" (*Printf.printf \"%i\\n%!\" n;*)\n",
"\n",
@ -2153,7 +2153,7 @@
" then m_new_m_C\n",
" else\n",
"\n",
"final_m_C m_new_m_C methode loc_deloc epsilon (n-1) critere_D cc;;"
"localisation m_new_m_C methode loc_deloc epsilon (n-1) critere_D cc;;"
]
},
{
@ -2165,25 +2165,8 @@
"(* Calcul *)\n",
"(* Fonction / Matrice des coef / Méthode(\"Boys\" ou \"ER\") / Localisation ou non (\"loc\" ou \"deloc\") / Pas(<=1.) \n",
"/ Nombre d'itérations max / 0. (valeur de D pour initier la boucle) / critère de convergence sur D*)\n",
"let new_m = final_m_C m_C \"boys\" \"loc\" 1. 1 0. 10e-7;;\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"final_m_C m_C \"boys\" \"loc\" 1. 1 0. 10e-7;;"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"final_m_C new_m \"Boys\" \"deloc\" 1. 1 0. 10e-7;;\n"
"let new_m_boys = localisation m_C \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
"let new_m_er = localisation m_C \"ER\" \"loc\" 1. 100 0. 10e-7;;\n"
]
},
{
@ -2264,10 +2247,53 @@
"metadata": {},
"outputs": [],
"source": [
"let loc_m_occ = final_m_C m_occ \"boys\" \"loc\" 1. 1000 0. 10e-7;;\n",
"let loc_m_vir = final_m_C m_vir \"boys\" \"loc\" 1. 1000 0. 10e-7;;"
"let loc_m_occ_boys = localisation m_occ \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
"let loc_m_occ_er = localisation m_occ \"ER\" \"loc\" 1. 100 0. 10e-7;;\n",
"let loc_m_vir_boys = localisation m_vir \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
"let loc_m_vir_er = localisation m_vir \"ER\" \"loc\" 1. 100 0. 10e-7;;"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"let m_assemble_boys = assemble loc_m_occ_boys loc_m_vir_boys;;\n",
"let m_assemble_er = assemble loc_m_occ_er loc_m_vir_er;;"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"let loc_assemble_boys = localisation m_assemble_boys \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
"let loc_assemble_er = localisation m_assemble_er \"er\" \"loc\" 1. 100 0. 10e-7;;"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,